ChemSpider 2D Image | Ethyl 6,8-dimethyl-4-{[3-(trifluoromethyl)phenyl]amino}-3-quinolinecarboxylate | C21H19F3N2O2

Ethyl 6,8-dimethyl-4-{[3-(trifluoromethyl)phenyl]amino}-3-quinolinecarboxylate

  • Molecular FormulaC21H19F3N2O2
  • Average mass388.383 Da
  • Monoisotopic mass388.139862 Da
  • ChemSpider ID1275678

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Quinolinecarboxylic acid, 6,8-dimethyl-4-[[3-(trifluoromethyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
6,8-Diméthyl-4-{[3-(trifluorométhyl)phényl]amino}-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6,8-dimethyl-4-{[3-(trifluoromethyl)phenyl]amino}-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 6,8-dimethyl-4-{[3-(trifluoromethyl)phenyl]amino}quinoline-3-carboxylate
Ethyl-6,8-dimethyl-4-{[3-(trifluormethyl)phenyl]amino}-3-chinolincarboxylat [German] [ACD/IUPAC Name]
370853-74-0 [RN]
ethyl 6,8-dimethyl-4-[3-(trifluoromethyl)anilino]quinoline-3-carboxylate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0011001 [DBID]
ZINC01774748 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 452.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.72
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 17050.13
    ACD/KOC (pH 5.5): 28560.71
    ACD/LogD (pH 7.4): 6.39
    ACD/BCF (pH 7.4): 42423.44
    ACD/KOC (pH 7.4): 71063.63
    Polar Surface Area: 51 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 303.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002676
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0920
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6835  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7350
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 16.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  7.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4584 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.606E+005
      Log Koc:  5.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.566 (BCF = 3.678e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.458E+007  hours   (3.941E+006 days)
    Half-Life from Model Lake : 1.032E+009  hours   (4.299E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.81e-005       1.9          1000       
   Water     0.635           4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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